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Pr8NdRh4

Alexandria ALEX

Alex-ID: agm097979015 · Space group: Amm2 (#38)

Basic Information

Formula
Pr8NdRh4
Alex-ID
agm097979015
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
386.24
ų
Cell a
3.8685
Å
Cell b
10.5555
Å
Cell c
10.8184
Å
α angle
60.97
°
β angle
89.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NdRh4
Pr
8.00 · 61.5%
Nd
1.00 · 7.7%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-77.2722
eV
Raw total energy
-77.2722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_800_spg8

Decomposition

Nd5Rh3 Pr7Rh3 Nd7Rh3

Computed at

2025-06-18 07:48:03

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097979015).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097979015
data_agm097979015
_cell_length_a     3.86847
_cell_length_b     10.55545
_cell_length_c     10.81839
_cell_angle_alpha  60.96589
_cell_angle_beta   89.94055
_cell_angle_gamma  90.00067
_cell_volume       386.23718
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.34750 0.01931 0.32241 1.00000
  Pr2 Pr 0.84597 0.68762 0.99280 1.00000
  Pr3 Pr 0.34661 0.64419 0.71146 1.00000
  Pr4 Pr 0.34571 0.33970 0.66016 1.00000
  Pr5 Pr 0.34755 0.66229 0.32422 1.00000
  Pr6 Pr 0.84647 0.32494 0.35273 1.00000
  Pr7 Pr 0.84597 0.32080 0.99234 1.00000
  Pr8 Pr 0.34562 0.99868 0.65913 1.00000
  Nd1 Nd 0.34353 0.99601 0.00704 1.00000
  Rh1 Rh 0.84510 0.10193 0.79366 1.00000
  Rh2 Rh 0.34642 0.44496 0.11168 1.00000
  Rh3 Rh 0.84677 0.58745 0.53809 1.00000
  Rh4 Rh 0.84679 0.87214 0.53427 1.00000
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